TeraChem: Accelerating electronic structure and ab initio molecular dynamics with graphical processing units.

The Journal of Chemical Physics
Stefan SeritanTodd J Martinez

Abstract

Developed over the past decade, TeraChem is an electronic structure and ab initio molecular dynamics software package designed from the ground up to leverage graphics processing units (GPUs) to perform large-scale ground and excited state quantum chemistry calculations in the gas and the condensed phase. TeraChem's speed stems from the reformulation of conventional electronic structure theories in terms of a set of individually optimized high-performance electronic structure operations (e.g., Coulomb and exchange matrix builds, one- and two-particle density matrix builds) and rank-reduction techniques (e.g., tensor hypercontraction). Recent efforts have encapsulated these core operations and provided language-agnostic interfaces. This greatly increases the accessibility and flexibility of TeraChem as a platform to develop new electronic structure methods on GPUs and provides clear optimization targets for emerging parallel computing architectures.

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Citations

Aug 24, 2020·The Journal of Chemical Physics·C David SherrillAngelos Michaelides
Feb 5, 2021·Journal of Chemical Theory and Computation·Amiel S P Paz, William J Glover
Nov 15, 2020·The Journal of Chemical Physics·Xin LiTodd J Martínez
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Mar 26, 2021·The Journal of Physical Chemistry Letters·Adam S AbbottHenry F Schaefer
Apr 2, 2021·Journal of the American Chemical Society·Ruibin LiangTodd J Martinez
Apr 23, 2021·Journal of Chemical Theory and Computation·Ruibin Liang
Jan 5, 2021·Annual Review of Physical Chemistry·Tim J ZuehlsdorffChristine M Isborn
Jun 2, 2021·Journal of Chemical Theory and Computation·Madushanka ManathungaAndreas W Götz
Jul 2, 2021·Journal of Computational Chemistry·In Seong LeeSeung Kyu Min
Jan 7, 2021·The Journal of Physical Chemistry. B·Qiang CuiLuke Xie
Jul 21, 2020·Journal of Chemical Theory and Computation·Dmitry A FedorovBenjamin G Levine
Nov 16, 2021·Journal of Chemical Theory and Computation·Giuseppe M J BarcaMark S Gordon
Nov 18, 2021·Physical Chemistry Chemical Physics : PCCP·Ruibin LiangAmirhossein Bakhtiiari
Jan 14, 2022·Accounts of Chemical Research·François MouvetUrsula Rothlisberger
Jan 26, 2022·Physical Chemistry Chemical Physics : PCCP·Dulce C Camacho-MojicaRodney S Ruoff

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